HRID2141059

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID223

Ammonia ion (NH4+)

H4N+

HCID312

Chloride

Cl-

HCID962

Water

H2O

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID9886

Hexafluorophosphate ion

F6P-

HCID81531

Diisopropylethylamine

C8H19N

结构：O=C(O)c1sc(-n2cnc3ccc(OCc4ccccc4)cc32)nc1-c1cccc(Cl)c1

HCID67444073

未命名化合物

HCID178484285

未命名化合物

PRODUCTS

生成物

结构：NC(=O)c1sc(-n2cnc3ccc(OCc4ccccc4)cc32)nc1-c1cccc(Cl)c1

HCID67443375

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-d5e067f3870f416d9a756a60904f4225
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (4/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (4/10)

反应 SMILES

[CH2:1]([c:2]1[cH:3][cH:4][cH:5][cH:6][cH:7]1)[O:8][c:9]1[cH:10][cH:11][c:12]2[c:13]([n:14](-[c:17]3[s:18][c:19]([C:29](=[O:30])[OH:31])[c:20](-[c:22]4[cH:23][c:24]([Cl:28])[cH:25][cH:26][cH:27]4)[n:21]3)[cH:15][n:16]2)[cH:32]1.[CH2:58]([N:59]([CH:60]([CH3:61])[CH3:62])[CH:63]([CH3:64])[CH3:65])[CH3:66].[CH3:33][N:34]([C:35]([N:36]([CH3:37])[CH3:38])=[N+:39]1[c:40]2[c:41]([n:42][cH:43][cH:44][cH:45]2)[N:46]=[N:47]1)[CH3:48].[CH3:68][N:69]([CH3:70])[CH:71]=[O:72].[Cl-:56].[F:49][P-:50]([F:51])([F:52])([F:53])([F:54])[F:55].[NH4+:57].[OH2:67]>>[CH2:1]([c:2]1[cH:3][cH:4][cH:5][cH:6][cH:7]1)[O:8][c:9]1[cH:10][cH:11][c:12]2[c:13]([n:14](-[c:17]3[s:18][c:19]([C:29](=[O:30])[NH2:34])[c:20](-[c:22]4[cH:23][c:24]([Cl:28])[cH:25][cH:26][cH:27]4)[n:21]3)[cH:15][n:16]2)[cH:32]1